N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C20H20N2O3S2 — CID 50800245

IUPACN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-2-11-22-18-10-8-16(13-19(18)26-20(22)23)21-27(24,25)17-9-7-14-5-3-4-6-15(14)12-17/h2,7-10,12-13,21H,1,3-6,11H2
InChIKeyVFKUHJXJBSIUFT-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.93
Rot. Bonds5

About N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 50800245) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID50800245
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-2-11-22-18-10-8-16(13-19(18)26-20(22)23)21-27(24,25)17-9-7-14-5-3-4-6-15(14)12-17/h2,7-10,12-13,21H,1,3-6,11H2
InChIKeyVFKUHJXJBSIUFT-UHFFFAOYSA-N
XLogP3.93
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800229
2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800397
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-[2-oxo-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-6-yl]naphthalene-2-sulfonamide
CID 118732429
N-(2-oxo-1,3-dihydroindol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20933336
N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)cyclopropanecarboxamide
CID 46352480
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 50800245) is N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21.
What is the InChIKey of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is VFKUHJXJBSIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-2-11-22-18-10-8-16(13-19(18)26-20(22)23)21-27(24,25)17-9-7-14-5-3-4-6-15(14)12-17/h2,7-10,12-13,21H,1,3-6,11H2.
What are the key properties of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 400.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 50800245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).